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Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n=4-32. Particular care has been taken on the correct description of their electronic ...
Artículo
Surface oxygen vacancies in gold based catalysts for CO oxidation
(RSC Publishing, 2014)
Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional Theory calculations are used to investigate the role and dynamics of surface oxygen vacancies in the ...
Artículo
Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
(Wiley, 2018)
The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR family, mainly Cu(hfac)2LPr (1), Cu(hfac)2LBu·0.5C8H18 (2) and Cu(hfac)2LBu·0.5C8H10 (3), have been ...
Artículo
Protein crosslinking improves the thermal resistance of plastocyanin immobilized on a modified gold electrode
(Elsevier, 2018-12)
Increasing the thermal stability of immobilized proteins is a motivating goal for improving the performance of electrochemical biodevices. In this work, we propose the immobilization of crosslinked plastocyanin from the ...
Artículo
Proton transfer impedance of electrodes modified with acid thiol monolayers
(Elsevier, 2018-06)
Analytical expressions describing the electrochemical impedance spectrum of a metallic electrode modified with an acid thiol monolayer, that undergoes a potential-induced proton transfer, have been derived from an electrostatic ...